GENERAL INFO
Title:
difenoconazole_RR_CONF99_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/204944
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C19H17Cl2N3O3
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2044.96762515
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2044.96762515
Eh
Zero-point correction
0.333599
Eh
Thermal correction to Energy
0.357069
Eh
Thermal correction to Enthalpy
0.358013
Eh
Thermal correction to Gibbs Free Energy
0.275948
Eh
Sum of electronic and zero-point Energies
-2044.634026
Eh
Sum of electronic and thermal Energies
-2044.610556
Eh
Sum of electronic and thermal Enthalpies
-2044.609612
Eh
Sum of electronic and thermal Free Energies
-2044.691677
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.3605
20.1532
27.8683
33.2083
42.7640
52.6800
69.5559
82.0099
100.0069
114.1290
129.0584
162.0022
174.1637
182.7266
187.0797
230.8466
245.4139
251.5727
271.5738
287.0467
321.3129
341.4270
356.6355
382.5928
402.1214
412.7794
424.2189
427.1768
461.0538
466.7473
486.7238
516.5755
530.3394
579.4640
602.9843
629.6133
642.3654
648.4020
666.8407
674.7178
688.5489
700.1705
717.8418
733.5500
749.5982
805.9935
818.7388
826.3890
838.2603
859.9107
861.4430
880.1062
882.1304
892.2019
909.0281
912.9584
915.9769
925.7287
964.1324
964.5048
979.5148
983.5149
986.9541
1017.3633
1025.4500
1030.5224
1052.2751
1069.3388
1088.2056
1089.0184
1124.0198
1127.5416
1138.3474
1160.5744
1162.3990
1177.2517
1187.7341
1205.5362
1208.6616
1231.7819
1237.2043
1251.3865
1258.2884
1284.2174
1289.4208
1309.2919
1317.1652
1322.9718
1327.6335
1344.4109
1363.5175
1384.3868
1398.6175
1400.9980
1419.5779
1421.7137
1429.9148
1460.7645
1468.9323
1479.7545
1483.2434
1496.5013
1501.9096
1513.2286
1536.5920
1599.6121
1618.6897
1623.6128
1637.4900
3026.8539
3033.9813
3036.9520
3104.6664
3108.2107
3109.3746
3134.6218
3177.6191
3195.7313
3197.9689
3202.7152
3209.1699
3209.7989
3210.6731
3216.5256
3260.7635
3277.8425
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2044.96762515
Eh
Energy
Value
Units
HF
-2044.9676252
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2044.96762515
Eh
Energy
Value
Units
HF
-2044.9676252
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2045.05577417
Eh
Energy
Value
Units
HF
-2045.0557742
Eh
Report data
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